MassBank Record: MSBNK-Waters-WA001871
ACCESSION: MSBNK-Waters-WA001871
RECORD_TITLE: Zuclopenthixol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Zuclopenthixol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H25ClN2OS
CH$EXACT_MASS: 400.13761
CH$SMILES: OCCN(C4)CCN(C4)CCC=C(c21)c(c3)c(ccc(Cl)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
CH$LINK: CAS
53772-83-1
CH$LINK: INCHIKEY
WFPIAZLQTJBIFN-DVZOWYKESA-N
CH$LINK: COMPTOX
DTXSID3048233
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.350 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0000900000-148831708a3c8c5737d0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
129 12 12
271 20 20
273 39 39
275 12 12
356 39 39
358 16 16
401 999 999
402 168 168
403 423 423
404 74 74
405 20 20
//
system version 2.2.6-SNAPSHOT